2-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]acetamide

• ChemBase编号: 555277
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(CN(CC(=O)N)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)CC(=O)N
• InChI: InChI=1S/C17H27N3O2/c18-17(22)14-19-10-11-20(16(13-19)8-12-21)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2,(H2,18,22)
• InChIKey: ZSIGEHIYDORLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]acetamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]acetamide
• 别名: 2-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.782055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1315076
• LogD (pH = 7.4): -0.36028388
• Log P: 0.5956575
• 摩尔折射率: 88.7415 cm^3
• 极化性: 34.66129 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.78
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 8